4-methyloctyl octadecanoate

C27H54O2 — CID 177339648

IUPAC4-methyloctyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C27H54O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(28)29-25-21-23-26(3)22-7-5-2/h26H,4-25H2,1-3H3
InChIKeyUALXZVLEBVFBMD-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.40
Rot. Bonds23

About 4-methyloctyl octadecanoate

4-methyloctyl octadecanoate (PubChem CID 177339648) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 4-methyloctyl octadecanoate.

Molecular Properties

Compound Name4-methyloctyl octadecanoate
PubChem CID177339648
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name4-methyloctyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC(C)CCCC
InChIInChI=1S/C27H54O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(28)29-25-21-23-26(3)22-7-5-2/h26H,4-25H2,1-3H3
InChIKeyUALXZVLEBVFBMD-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl dodecanoate
CID 177339641
3-methylheptyl octadecanoate
CID 174610316
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
bis(4-methyloctyl) butanedioate
CID 177339681
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
bis(3-methyltetradecyl) hexanedioate
CID 177339640
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271

Frequently Asked Questions

What is the IUPAC name of 4-methyloctyl octadecanoate?
The IUPAC name of 4-methyloctyl octadecanoate (CID 177339648) is 4-methyloctyl octadecanoate.
What is the SMILES notation for 4-methyloctyl octadecanoate?
The canonical SMILES for 4-methyloctyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCC(C)CCCC.
What is the InChIKey of 4-methyloctyl octadecanoate?
The InChIKey is UALXZVLEBVFBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(28)29-25-21-23-26(3)22-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of 4-methyloctyl octadecanoate?
4-methyloctyl octadecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.40, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctyl octadecanoate is sourced from PubChem (CID 177339648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).